Published in Drug Discov Today on July 01, 2006
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Evaluation of DOCK 6 as a pose generation and database enrichment tool. J Comput Aided Mol Des (2012) 1.22
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A statistical framework to evaluate virtual screening. BMC Bioinformatics (2009) 1.14
Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition. Q Rev Biophys (2011) 1.12
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Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chem Biol (2011) 1.09
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One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. J Med Chem (2009) 1.08
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Modelling three-dimensional protein structures for applications in drug design. Drug Discov Today (2013) 1.05
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Systematic exploitation of multiple receptor conformations for virtual ligand screening. PLoS One (2011) 0.99
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Experimental validation of FINDSITE(comb) virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders. J Cheminform (2014) 0.94
Exploring the role of receptor flexibility in structure-based drug discovery. Biophys Chem (2013) 0.93
Nutritional protective mechanisms against gut inflammation. J Nutr Biochem (2013) 0.92
Exploring chemical space for drug discovery using the chemical universe database. ACS Chem Neurosci (2012) 0.92
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Directed discovery of agents targeting the Met tyrosine kinase domain by virtual screening. J Med Chem (2009) 0.89
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Virtual Screening as a Technique for PPAR Modulator Discovery. PPAR Res (2009) 0.88
Preventive and prophylactic mechanisms of action of pomegranate bioactive constituents. Evid Based Complement Alternat Med (2013) 0.88
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Solution structure and function of YndB, an AHSA1 protein from Bacillus subtilis. Proteins (2010) 0.86
Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase. J Mol Model (2009) 0.85
Targeting acetylcholinesterase: identification of chemical leads by high throughput screening, structure determination and molecular modeling. PLoS One (2011) 0.84
Scoring confidence index: statistical evaluation of ligand binding mode predictions. J Comput Aided Mol Des (2009) 0.83
Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach. Chem Res Toxicol (2009) 0.82
Dietary α-eleostearic acid ameliorates experimental inflammatory bowel disease in mice by activating peroxisome proliferator-activated receptor-γ. PLoS One (2011) 0.82
Improving drug discovery with high-content phenotypic screens by systematic selection of reporter cell lines. Nat Biotechnol (2015) 0.82
Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors. J Mol Model (2012) 0.81
Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase. Bioorg Med Chem (2010) 0.81
Pharmacophore-based similarity scoring for DOCK. J Phys Chem B (2014) 0.81
Ionic channels as targets for drug design: a review on computational methods. Pharmaceutics (2011) 0.81
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Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods. Int J Mol Sci (2016) 0.80
Epoxy-α-lapachone has in vitro and in vivo anti-leishmania (Leishmania) amazonensis effects and inhibits serine proteinase activity in this parasite. Antimicrob Agents Chemother (2015) 0.80
Elaborate ligand-based modeling reveal new submicromolar Rho kinase inhibitors. J Comput Aided Mol Des (2011) 0.80
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A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment. IEEE/ACM Trans Comput Biol Bioinform (2015) 0.80
Chemical space sampling by different scoring functions and crystal structures. J Comput Aided Mol Des (2010) 0.80
Recent advances in structure-based virtual screening of G-protein coupled receptors. AAPS J (2009) 0.79
Screening of inhibitors for S130G inhibitor resistant mutants of TEM type beta-lactamase. Bioinformation (2012) 0.79
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Discovery of novel urokinase plasminogen activator (uPA) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis. J Mol Model (2014) 0.78
The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators. J Comput Aided Mol Des (2014) 0.78
On scaffold hopping: challenges in the discovery of sulfated small molecules as mimetics of glycosaminoglycans. Bioorg Med Chem Lett (2012) 0.78
The discovery of potentially selective human neuronal nitric oxide synthase (nNOS) Inhibitors: a combination of pharmacophore modelling, CoMFA, virtual screening and molecular docking studies. Int J Mol Sci (2014) 0.78
Molecular docking and enzymatic evaluation to identify selective inhibitors of aspartate semialdehyde dehydrogenase. Bioorg Med Chem (2012) 0.78
In Vitro and In Vivo Evaluation of Polyherbal Formulation against Russell's Viper and Cobra Venom and Screening of Bioactive Components by Docking Studies. Evid Based Complement Alternat Med (2013) 0.78
Dual binding site and selective acetylcholinesterase inhibitors derived from integrated pharmacophore models and sequential virtual screening. Biomed Res Int (2014) 0.78
Virtual ligand screening against comparative protein structure models. Methods Mol Biol (2012) 0.78
Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking. J Chem Phys (2012) 0.78
Identification of HIV inhibitors guided by free energy perturbation calculations. Curr Pharm Des (2012) 0.77
Identification of novel compounds against an R294K substitution of influenza A (H7N9) virus using ensemble based drug virtual screening. Int J Med Sci (2015) 0.77
FTree query construction for virtual screening: a statistical analysis. J Comput Aided Mol Des (2008) 0.77
Identification of novel, less toxic PTP-LAR inhibitors using in silico strategies: pharmacophore modeling, SADMET-based virtual screening and docking. J Mol Model (2011) 0.76
Pharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands. J Comput Aided Mol Des (2015) 0.76
Identification of inhibitors against Mycobacterium tuberculosis thiamin phosphate synthase, an important target for the development of anti-TB drugs. PLoS One (2011) 0.76
Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery. Sci Rep (2016) 0.76
Investigating combinatorial approaches in virtual screening on human inducible 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFKFB3): a case study for small molecule kinases. Anal Biochem (2011) 0.76
Computational perspectives into plasmepsins structure-function relationship: implications to inhibitors design. J Trop Med (2011) 0.76
Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge. J Comput Aided Mol Des (2016) 0.75
Covalent docking predicts substrates for haloalkanoate dehalogenase superfamily phosphatases. Biochemistry (2015) 0.75
Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants. Drug Des Devel Ther (2016) 0.75
In silico discovery and in vitro activity of inhibitors against Mycobacterium tuberculosis 7,8-diaminopelargonic acid synthase (Mtb BioA). Drug Des Devel Ther (2017) 0.75
Combination therapeutics in complex diseases. J Cell Mol Med (2016) 0.75
A novel structural framework for α(1A/D)-adrenoceptor selective antagonists identified using subtype selective pharmacophores. PLoS One (2011) 0.75
Effective in silico prediction of new oxazolidinone antibiotics: force field simulations of the antibiotic-ribosome complex supervised by experiment and electronic structure methods. Beilstein J Org Chem (2016) 0.75
Binary image representation of a ligand binding site: its application to efficient sampling of a conformational ensemble. BMC Bioinformatics (2010) 0.75
Pocket detection and interaction-weighted ligand-similarity search yields novel high-affinity binders for Myocilin-OLF, a protein implicated in glaucoma. Bioorg Med Chem Lett (2017) 0.75
Rational design of drug-like compounds targeting Mycobacterium marinum MelF protein. PLoS One (2017) 0.75
Improved pose and affinity predictions using different protocols tailored on the basis of data availability. J Comput Aided Mol Des (2016) 0.75
How sophisticated should a scoring function be to ensure successful docking, scoring and virtual screening? J Mol Model (2008) 0.75